[CP2K-user] [CP2K:7213] Re: drastic change in pressure on changing smoothing

Travis polla... at gmail.com
Sat Feb 22 03:19:39 UTC 2020


The devs had a relatively recent paper examining NPT+smoothing in 
reproducing the density of water. It performed rather poorly and still 
hadn't quite converged at a cutoff of 3000 Ry, where simulations without 
smoothing converged in the range of 800 to 1200 Ry. When smoothing fails, 
as it does in your case, scrap it. Just use the default settings.


On Friday, February 21, 2020 at 11:34:40 AM UTC-5, Sergi Ruiz-Barragan 
> Hi Juerg,
> Is there any solution for it?
> I spend two month checking what was the problem with my NPT simulations 
> before I found it. 
> After that, I tried different recent version (2019-03, the last that I 
> tried) and the problem persists. It is quite annoying because no error 
> appears during the simulation, but the answer is completely wrong. 
> Thanks!
> Best, 
> Sergi
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